(2S)-5-(carbamoylamino)-2-(2-{6'-methyl-8'-oxo-4',8'-dihydro-3'H-spiro[cyclohexane-1,2'-pyrano[3,2-g]chromene]-7'-yl}acetamido)pentanoic acid

• ChemBase编号: 219449
• 分子式: C26H33N3O7
• 平均质量: 499.55612
• 单一同位素质量: 499.23185041
• SMILES: c1(c(c2c(oc1=O)cc1OC3(CCc1c2)CCCCC3)C)CC(=O)N[C@H](C(=O)O)CCCNC(=O)N
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)OC2(CC1)CCCCC2)N[C@H](C(=O)O)CCCNC(=O)N
• InChI: InChI=1S/C26H33N3O7/c1-15-17-12-16-7-10-26(8-3-2-4-9-26)36-20(16)14-21(17)35-24(33)18(15)13-22(30)29-19(23(31)32)6-5-11-28-25(27)34/h12,14,19H,2-11,13H2,1H3,(H,29,30)(H,31,32)(H3,27,28,34)/t19-/m0/s1
• InChIKey: SVWSDCMKKYMTDT-IBGZPJMESA-N

名称和登记号

名称

• IUPAC标准名: (2S)-5-(carbamoylamino)-2-(2-{6'-methyl-8'-oxo-4',8'-dihydro-3'H-spiro[cyclohexane-1,2'-pyrano[3,2-g]chromene]-7'-yl}acetamido)pentanoic acid
• IUPAC传统名: (2S)-5-(carbamoylamino)-2-(2-{6'-methyl-8'-oxo-3',4'-dihydrospiro[cyclohexane-1,2'-pyrano[3,2-g]chromene]-7'-yl}acetamido)pentanoic acid

登记号

• PubChem SID: 164275359
• PubChem CID: 16409354

理论计算性质

• Acid pKa: 3.4258554
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -0.038064953
• LogD (pH = 7.4): -1.3714656
• Log P: 2.0247695
• 摩尔折射率: 129.8608 cm^3
• 极化性: 50.310497 Å^3
• 极化表面积: 157.05 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds